6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

C26H30N2O5 — CID 71557519

IUPAC6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESCc1c([C@@H](O)CN2CCN(CCc3ccc4c(c3)CCOC4=O)CC2)ccc2c1COC2=O
InChIInChI=1S/C26H30N2O5/c1-17-20(4-5-22-23(17)16-33-26(22)31)24(29)15-28-11-9-27(10-12-28)8-6-18-2-3-21-19(14-18)7-13-32-25(21)30/h2-5,14,24,29H,6-13,15-16H2,1H3/t24-/m0/s1
InChIKeyPSUTUEBPBMNZJM-DEOSSOPVSA-N
MW450.54 g/mol
LogP2.27
Rot. Bonds6

About 6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 71557519) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
PubChem CID71557519
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESCc1c([C@@H](O)CN2CCN(CCc3ccc4c(c3)CCOC4=O)CC2)ccc2c1COC2=O
InChIInChI=1S/C26H30N2O5/c1-17-20(4-5-22-23(17)16-33-26(22)31)24(29)15-28-11-9-27(10-12-28)8-6-18-2-3-21-19(14-18)7-13-32-25(21)30/h2-5,14,24,29H,6-13,15-16H2,1H3/t24-/m0/s1
InChIKeyPSUTUEBPBMNZJM-DEOSSOPVSA-N
XLogP2.27
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one with MolForge

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Related Compounds

5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 138528125
5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
(3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
CID 71557350
(3S)-6-[(1S)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
CID 71557837
6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one
CID 118580009
6-[(1S)-1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methylpyridine-3-carbonitrile
CID 91439958
5-[1-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 134261037
5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 118580014
5-[(1R)-2-[3-(4-chloro-5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 91810845
6-[(1S)-1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 90707129

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 71557519) is 6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is Cc1c([C@@H](O)CN2CCN(CCc3ccc4c(c3)CCOC4=O)CC2)ccc2c1COC2=O.
What is the InChIKey of 6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is PSUTUEBPBMNZJM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-17-20(4-5-22-23(17)16-33-26(22)31)24(29)15-28-11-9-27(10-12-28)8-6-18-2-3-21-19(14-18)7-13-32-25(21)30/h2-5,14,24,29H,6-13,15-16H2,1H3/t24-/m0/s1.
What are the key properties of 6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 450.54 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 71557519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).